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Full-Text Articles in Physical Sciences and Mathematics
Rotational Quenching Of H2O By He: Mixed Quantum/Classical Theory And Comparison With Quantum Results, Mikhail V. Ivanov, Marie-Lise Dubernet, Dmitri Babikov
Rotational Quenching Of H2O By He: Mixed Quantum/Classical Theory And Comparison With Quantum Results, Mikhail V. Ivanov, Marie-Lise Dubernet, Dmitri Babikov
Chemistry Faculty Research and Publications
The mixed quantum/classical theory (MQCT) formulated in the space-fixed reference frame is used to compute quenching cross sections of several rotationally excited states of water molecule by impact of He atom in a broad range of collision energies, and is tested against the full-quantum calculations on the same potential energy surface. In current implementation of MQCT method, there are two major sources of errors: one affects results at energies below 10 cm−1, while the other shows up at energies above 500 cm−1. Namely, when the collision energy E is below the state-to-state transition energy ΔE the …
Mixed Quantum/Classical Theory For Inelastic Scattering Of Asymmetric-Top-Rotor + Atom In The Body-Fixed Reference Frame And Application To The H2O + He System, Alexander Semenov, Marie-Lise Dubernet, Dmitri Babikov
Mixed Quantum/Classical Theory For Inelastic Scattering Of Asymmetric-Top-Rotor + Atom In The Body-Fixed Reference Frame And Application To The H2O + He System, Alexander Semenov, Marie-Lise Dubernet, Dmitri Babikov
Chemistry Faculty Research and Publications
The mixed quantum/classical theory (MQCT) for inelastic molecule-atom scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys.139, 174108 (2013)] is extended to treat a general case of an asymmetric-top-rotor molecule in the body-fixed reference frame. This complements a similar theory formulated in the space-fixed reference-frame [M. Ivanov, M.-L. Dubernet, and D. Babikov, J. Chem. Phys.140, 134301 (2014)]. Here, the goal was to develop an approximate computationally affordable treatment of the rotationally inelastic scattering and apply it to H2O + He. We found that MQCT is somewhat less accurate at lower scattering energies. For example, below E …